Binding information for 3hd3_ligand_5_407.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_5_407.mol2 | 3hd3 | 0.864865 | -7.05 | C[C@H](CC)NC(=O)C1CCCCC1 | 13 |
Structure and binding mode of 3hd3_ligand_5_407.mol2(FDBF03174)
Important binding residues for 3hd3_ligand_5_407.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | SER24 | -0.37 | -0.12 | -0.49 | 0.17 | -0.32 |
| 3hd3 | TRP26 | -1.42 | -1.25 | -2.67 | 1.13 | -1.54 |
| 3hd3 | GLY65 | -0.91 | -2.54 | -3.45 | 1.15 | -2.29 |
| 3hd3 | GLY66 | -0.81 | -0.75 | -1.56 | 1.18 | -0.39 |
| 3hd3 | LEU67 | -0.89 | 0.29 | -0.6 | -0.16 | -0.76 |
| 3hd3 | ALA138 | -0.66 | 0.18 | -0.48 | -0.31 | -0.79 |
| 3hd3 | LEU160 | -0.81 | 0.06 | -0.75 | 0.14 | -0.61 |
| 3hd3 | ASP161 | -1.28 | -4.37 | -5.65 | 4.62 | -1.03 |
| 3hd3 | HIS162 | -2.08 | -0.54 | -2.62 | 0.96 | -1.66 |
| 3hd3 | GLY163 | -0.57 | -0.17 | -0.74 | 0.24 | -0.50 |
